title: ab Initio Diabatic energies and dipole moments of the electronic states of RbLi molecule.
abstract: For all states dissociating below the ionic limit Li(-) Rb(+) , we perform a diabatic study for (1) Σ(+) electronic states dissociating into Rb (5s, 5p, 4d, 6s, 6p, 5d, 7s, 4f) + Li (2s, 2p, 3s). Furthermore, we present the diabatic results for the 1-11 (3) σ, 1-8 (1,3) Π, and 1-4 (1,3) Δ states. The present calculations on the RbLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on ab-initio pseudopotential, core polarization potential operators for the core-valence correlation and full valence configuration interaction approaches, combined to an efficient diabatization procedure. For the low-lying states, diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the (1) Σ(+) adiabatic states. The transition dipole moment is used to evaluate the radiative lifetimes of the vibrational levels trapped in the 2 (1) Σ(+) excited states for the first time. In addition to the bound-bound contribution, the bound-free term has been evaluated using the Franck-Condon approximation and also exactly added to the total radiative lifetime.
authors.affiliation: Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Avenue de l'Environnement, Monastir 5019, Tunisia. dardouririad@yahoo.fr
authors.forename: Riadh
authors.initials: R
authors.lastname: Dardouri
authors.forename: Héla
authors.initials: H
authors.lastname: Habli
authors.forename: Brahim
authors.initials: B
authors.lastname: Oujia
authors.forename: Florent Xavier
authors.initials: FX
authors.lastname: Gadéa
keywords: correlation; diabatic potentials; dipole moments; full valence CI approach; ionic limit; pseudopotential; radiative lifetime